PubChemLite - 162440-04-2 (C28H49NO7P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O

InChI

InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,27,30H,5,8,11,14,17,20-26H2,1-4H3/p+1/b7-6-,10-9-,13-12-,16-15-,19-18-/t27-/m1/s1

InChIKey

PDIGSOAOQOXRDU-WJPZTBRDSA-O

Compound name

2-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	543.33193	230.0
[M+Na]+	565.31387	235.3
[M+NH4]+	560.35847	201.9
[M+K]+	581.28781	243.5
[M-H]-	541.31737	225.5
[M+Na-2H]-	563.29932	223.4
[M]+	542.32410	231.5
[M]-	542.32520	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.33193

230.0

[M+Na]+

565.31387

235.3

[M+NH4]+

560.35847

201.9

[M+K]+

581.28781

243.5

[M-H]-

541.31737

225.5

[M+Na-2H]-

563.29932

223.4

[M]+

542.32410

231.5

[M]-

542.32520

231.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

162440-04-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe